From nobody Fri Jul 14 00:21:35 2023 X-Original-To: dev-commits-ports-all@mlmmj.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mlmmj.nyi.freebsd.org (Postfix) with ESMTP id 4R2Bww0fNNz4nVKj; Fri, 14 Jul 2023 00:21:36 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4R2Bww0CxBz4QrG; Fri, 14 Jul 2023 00:21:36 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1689294096; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=EZ57OnK4GmYhRqouiwBn5E03/M5U70gdRB/U2kv9FCM=; b=jtZpUoRmVs6va4/d1oQ+RRt0qcyIoCTKyrstugFo9aqghRLnjDdZT4OVgw9/OKcENLWfKd IUUpftbjqtb36uMVyqGsS3pdftSkYDx2l+AQe2cAeeAKEXfhHTkBFIqYf3zbGI/rf1WlqL osCVG/NTJrnHjPvURkHlLY+WaGlO337fJsaIZbbRQ+ETxNz9BdQQIWoG3kCgSypFza02PS VrFg/FJcyChf8JdYxzmubmWpsrhIbTDcDWXGRKhu5dJ6ZXXrf1xOVaCR0jb7yMuwrjfJRo aas76oLO5LrL5mo4SZ/cUtgYpkZsJn91eUeww/YFx7R1PdpA299gbZkdo1KrUw== ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1689294096; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=EZ57OnK4GmYhRqouiwBn5E03/M5U70gdRB/U2kv9FCM=; b=NtebEPc3oqfzndgOkyfJpjdtykdOma6aGhnX92F5aBDlvkry/S1YiF3bZIYMdwiove0RM+ I9MHcNlyzo+LywzfhkvHNfaO2PClg8U6mwKHgCMPXHJr4gznChdoLO1g8E7gKLbHM1hTU7 ESiLcDN6d1VYWfodf0P7wsnjSXd1JM9t9/8vZT8Ws4mL20gl+uFLO6p2YMWO4o9F21mn9A 6xnMX6G6rkpxTKNTprpyWEuP73+KZOpwKXODuV+rSR6pUdCIKmBDhk91muEsSFw9HwqZr6 mIj7ykapXhKOGBUm19ltmt9tTt56Vso9nQXIVrI/SalBAW1T5xo+ed31pwq8Mg== ARC-Authentication-Results: i=1; mx1.freebsd.org; none ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1689294096; a=rsa-sha256; cv=none; b=fv/4Bym8P0Zg1cMLiwYmcy+WrharsTy4BKxSbro8Q/OW5j+PD3TubjYLnVG8+Okf0OEUOH m6MrZok7LU8guVnwZwL/1ENYJLd8SehBhKg9QvK8EIhHunG696dR2Kt0CSJ9ASpWhIVtlt pzXXIp7gR+oTpY3AzgKCNrK8RiLcE7E94QGPvG1V9oe47KS6ZRDlmiErde3PXq0pBtv4L4 WY0WYYVbz7kIujxkFCY+LPNND0+Yv9ro6AvjfPTbR1E4hFs3x1Fhlx+IMaVZdl+xHFBsFA qonj/XxSMMOh8WYGgeWltB/sM4V6lEFIPfUeJsLVPm44PaFzDIwFdI9wBK/dew== Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 4R2Bwv6NnZz1Bj4; Fri, 14 Jul 2023 00:21:35 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.17.1/8.17.1) with ESMTP id 36E0LZBi099670; Fri, 14 Jul 2023 00:21:35 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.17.1/8.17.1/Submit) id 36E0LZbS099669; Fri, 14 Jul 2023 00:21:35 GMT (envelope-from git) Date: Fri, 14 Jul 2023 00:21:35 GMT Message-Id: <202307140021.36E0LZbS099669@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: e9b138c6fa99 - main - =?utf-8?Q?science/sirius:=20Update=207.3.2=20=E2=86=92=207.4.3?= List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: e9b138c6fa99d6763812d4ac4902021c4f0ad37d Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=e9b138c6fa99d6763812d4ac4902021c4f0ad37d commit e9b138c6fa99d6763812d4ac4902021c4f0ad37d Author: Yuri Victorovich AuthorDate: 2023-07-14 00:16:07 +0000 Commit: Yuri Victorovich CommitDate: 2023-07-14 00:21:32 +0000 science/sirius: Update 7.3.2 → 7.4.3 Reported by: portscout --- science/sirius/Makefile | 6 +----- science/sirius/distinfo | 8 +++----- science/sirius/pkg-plist | 23 ++++++++++++----------- 3 files changed, 16 insertions(+), 21 deletions(-) diff --git a/science/sirius/Makefile b/science/sirius/Makefile index 13d09dc7d7d3..87a6b3de5ccf 100644 --- a/science/sirius/Makefile +++ b/science/sirius/Makefile @@ -1,13 +1,9 @@ PORTNAME= sirius DISTVERSIONPREFIX= v -DISTVERSION= 7.3.2 -PORTREVISION= 4 +DISTVERSION= 7.4.3 CATEGORIES= science PKGNAMESUFFIX= -quantum-chemistry # other software also has the name "sirius" -PATCH_SITES= https://github.com/${GH_ACCOUNT}/${GH_PROJECT}/commit/ -PATCHFILES= c45ef15637958885b1b299c09ec1bf9376e50ecc.patch:-p1 # https://github.com/electronic-structure/SIRIUS/pull/757 - MAINTAINER= yuri@FreeBSD.org COMMENT= Domain specific library for electronic structure calculations WWW= https://github.com/electronic-structure/SIRIUS diff --git a/science/sirius/distinfo b/science/sirius/distinfo index 5ad19bfbde49..56ac1b7c4d09 100644 --- a/science/sirius/distinfo +++ b/science/sirius/distinfo @@ -1,5 +1,3 @@ -TIMESTAMP = 1661540097 -SHA256 (electronic-structure-SIRIUS-v7.3.2_GH0.tar.gz) = a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7 -SIZE (electronic-structure-SIRIUS-v7.3.2_GH0.tar.gz) = 60638490 -SHA256 (c45ef15637958885b1b299c09ec1bf9376e50ecc.patch) = fe5ba232dea3d3b809e991f4d036ee13fbd108b7bee39595ffea82c8a648796d -SIZE (c45ef15637958885b1b299c09ec1bf9376e50ecc.patch) = 501 +TIMESTAMP = 1689291722 +SHA256 (electronic-structure-SIRIUS-v7.4.3_GH0.tar.gz) = 015679a60a39fa750c5d1bd8fb1ce73945524bef561270d8a171ea2fd4687fec +SIZE (electronic-structure-SIRIUS-v7.4.3_GH0.tar.gz) = 62761844 diff --git a/science/sirius/pkg-plist b/science/sirius/pkg-plist index 95ea42754ada..3dd32ca587aa 100644 --- a/science/sirius/pkg-plist +++ b/science/sirius/pkg-plist @@ -8,13 +8,7 @@ bin/upf_to_json bin/upf_to_json.py include/sirius/input_schema.hpp include/sirius/sirius.mod -include/sirius/src/SDDK/dmatrix.hpp -include/sirius/src/SDDK/fft.hpp -include/sirius/src/SDDK/fft3d_grid.hpp -include/sirius/src/SDDK/geometry3d.hpp -include/sirius/src/SDDK/gvec.hpp include/sirius/src/SDDK/hdf5_tree.hpp -include/sirius/src/SDDK/matrix_storage.hpp include/sirius/src/SDDK/memory.hpp include/sirius/src/SDDK/omp.hpp include/sirius/src/SDDK/serialize_mdarray.hpp @@ -22,9 +16,6 @@ include/sirius/src/SDDK/serializer.hpp include/sirius/src/SDDK/splindex.hpp include/sirius/src/SDDK/type_definition.hpp include/sirius/src/SDDK/wave_functions.hpp -include/sirius/src/SDDK/wf_inner.hpp -include/sirius/src/SDDK/wf_ortho.hpp -include/sirius/src/SDDK/wf_trans.hpp include/sirius/src/_header_file_template.hpp include/sirius/src/api/error_codes.hpp include/sirius/src/band/band.hpp @@ -44,7 +35,11 @@ include/sirius/src/density/occupation_matrix.hpp include/sirius/src/density/paw_density.hpp include/sirius/src/dft/dft_ground_state.hpp include/sirius/src/dft/energy.hpp +include/sirius/src/dft/lattice_relaxation.hpp include/sirius/src/dft/smearing.hpp +include/sirius/src/fft/fft.hpp +include/sirius/src/fft/fft3d_grid.hpp +include/sirius/src/fft/gvec.hpp include/sirius/src/function3d/field4d.hpp include/sirius/src/function3d/periodic_function.hpp include/sirius/src/function3d/smooth_periodic_function.hpp @@ -56,8 +51,8 @@ include/sirius/src/geometry/wavefunction_strain_deriv.hpp include/sirius/src/gpu/acc.hpp include/sirius/src/gpu/acc_blas.hpp include/sirius/src/gpu/acc_blas_api.hpp +include/sirius/src/gpu/acc_common.hpp include/sirius/src/gpu/acc_runtime.hpp -include/sirius/src/gpu/cuda_common.hpp include/sirius/src/gpu/cuda_timer.hpp include/sirius/src/gpu/cusolver.hpp include/sirius/src/gpu/fft_kernels.hpp @@ -70,16 +65,18 @@ include/sirius/src/hubbard/hubbard.hpp include/sirius/src/hubbard/hubbard_matrix.hpp include/sirius/src/k_point/k_point.hpp include/sirius/src/k_point/k_point_set.hpp +include/sirius/src/lapw/generate_alm_block.hpp include/sirius/src/lapw/matching_coefficients.hpp include/sirius/src/linalg/blacs_grid.hpp include/sirius/src/linalg/blas_lapack.h +include/sirius/src/linalg/dmatrix.hpp include/sirius/src/linalg/eigenproblem.hpp include/sirius/src/linalg/eigensolver.hpp -include/sirius/src/linalg/elpa.hpp include/sirius/src/linalg/inverse_sqrt.hpp include/sirius/src/linalg/linalg.hpp include/sirius/src/linalg/linalg_base.hpp include/sirius/src/linalg/linalg_spla.hpp +include/sirius/src/linalg/r3.hpp include/sirius/src/linalg/scalapack.h include/sirius/src/mixer/anderson_mixer.hpp include/sirius/src/mixer/anderson_stable_mixer.hpp @@ -90,6 +87,7 @@ include/sirius/src/mixer/mixer_factory.hpp include/sirius/src/mixer/mixer_functions.hpp include/sirius/src/mpi/communicator.hpp include/sirius/src/mpi/mpi_grid.hpp +include/sirius/src/mpi/pstdout.hpp include/sirius/src/multi_cg/multi_cg.hpp include/sirius/src/nlcglib/adaptor.hpp include/sirius/src/nlcglib/apply_hamiltonian.hpp @@ -138,6 +136,9 @@ include/sirius/src/utils/profiler.hpp include/sirius/src/utils/rt_graph.hpp include/sirius/src/utils/rte.hpp include/sirius/src/utils/utils.hpp +include/sirius/src/vcsqnm/historylist.hpp +include/sirius/src/vcsqnm/periodic_optimizer.hpp +include/sirius/src/vcsqnm/sqnm.hpp include/sirius/version.hpp lib/cmake/sirius/cudalibs_target.cmake lib/cmake/sirius/hdf5_target.cmake